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Network of interactions between drugs (red spheres) and targets (blue spheres) is displayed above.
The red lines are used for the predicted interactions and the thickness of edges indicate the confidence score of predictions.

Data source: DrugBank-all; Query type: chemical; # of requested predictions: 20; Secondary interactions: no
Input drug 1: DB13952
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter		 Image
1 Approved;
Investigational;
Vet approved		 SmallMoleculeDrug DB13952 Estradiol acetate Thumb


10 known interactions (targets) of input drug (DB13952): Estradiol acetate
No. Gene UniProt ID Protein Name Pathway PDB
1 ESR1 P03372 Estrogen receptor hsa01522; hsa04915; hsa04917; hsa04919; hsa04961; hsa05200; hsa05205; hsa05224
2 CHRNA4 P43681 Neuronal acetylcholine receptor subunit alpha-4 hsa04080; hsa04725; hsa05033 2GVT; 2LLY
3 NR1I2 O75469 Nuclear receptor subfamily 1 group I member 2 NA
4 GPER1 Q99527 G-protein coupled estrogen receptor 1 hsa01522; hsa04915 NA
5 BECN1 Q14457 Beclin-1 hsa04136; hsa04137; hsa04140; hsa04215; hsa04371; hsa05167 2P1L; 2PON; 3DVU; 4DDP; 4MI8; 5EFM; 5HHE
6 ESR2 Q92731 Estrogen receptor beta hsa01522; hsa04915; hsa04917; hsa05200; hsa05224
7 MT-ATP6 P00846 ATP synthase subunit a hsa00190; hsa01100; hsa04714; hsa05010; hsa05012; hsa05016 NA
8 ESRRG P62508 Estrogen-related receptor gamma NA 1KV6; 1TFC; 1VJB; 2E2R; 2EWP; 2GP7; 2GPO; 2GPP; 2GPU; 2GPV; 2P7A; 2P7G; 2P7Z; 2ZAS; 2ZBS; 2ZKC
9 HSD17B2 P37059 Estradiol 17-beta-dehydrogenase 2 hsa00140; hsa01100; hsa04913 NA
10 NCOA2 Q15596 Nuclear receptor coactivator 2 hsa04915; hsa04919


20 predicted interactions (targets) of input drug (DB13952): Estradiol acetate
No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 SHBG P04278 Sex hormone-binding globulin NA 1D2S; 1F5F; 1KDK; 1KDM; 1LHN; 1LHO; 1LHU; 1LHV; 1LHW 42.4%
2 CHRNB2 P17787 Neuronal acetylcholine receptor subunit beta-2 hsa04080; hsa04725; hsa05033 2GVT; 2K58; 2K59; 2KSR; 2LM2 39.8%
3 CHRNA7 P36544 Neuronal acetylcholine receptor subunit alpha-7 NA 2MAW; 5AFH; 5AFJ; 5AFK; 5AFL; 5AFM; 5AFN 38.7%
4 CHRNA2 Q15822 Neuronal acetylcholine receptor subunit alpha-2 hsa04080 NA 31.2%
5 ESRRA P11474 Steroid hormone receptor ERR1 NA 1XB7; 2PJL; 3D24; 3K6P 30.6%
6 AR P10275 Androgen receptor hsa04114; hsa05200; hsa05215 24.8%
7 DPYD Q12882 Dihydropyrimidine dehydrogenase [NADP(+)] hsa00240; hsa00410; hsa00770; hsa00983; hsa01100 NA 22.6%
8 ESRRB O95718 Steroid hormone receptor ERR2 hsa04550 1LO1 22.5%
9 BCHE P06276 Cholinesterase NA 22.0%
10 SCN5A Q14524 Sodium channel protein type 5 subunit alpha hsa04261 2KBI; 2L53; 4DCK; 4DJC; 4JQ0; 4OVN 21.4%
11 CHRNA6 Q15825 Neuronal acetylcholine receptor subunit alpha-6 hsa04080; hsa04725; hsa05033 NA 20.9%
12 NR1I3 Q14994 Nuclear receptor subfamily 1 group I member 3 NA 1XV9; 1XVP 20.7%
13 GRIK2 Q13002 Glutamate receptor ionotropic, kainate 2 hsa04080; hsa04724 3QXM 20.4%
14 CHRNA3 P32297 Neuronal acetylcholine receptor subunit alpha-3 hsa04080; hsa04725 4ZK4 20.4%
15 TFF1 P04155 Trefoil factor 1 hsa04915 1HI7; 1PS2 19.6%
16 HGF P14210 Hepatocyte growth factor hsa01521; hsa04010; hsa04014; hsa04015; hsa04151; hsa04510; hsa05144; hsa05200; hsa05205; hsa05211; hsa05218; hsa05225; hsa05226 19.6%
17 GRIA2 P42262 Glutamate receptor 2 hsa04024; hsa04080; hsa04713; hsa04720; hsa04723; hsa04724; hsa04728; hsa04730; hsa05014; hsa05030; hsa05031; hsa05033 2WJW; 2WJX; 2XHD; 3R7X; 3RN8; 3RNN; 3UA8 19.5%
18 NOS2 P35228 Nitric oxide synthase, inducible hsa00220; hsa00330; hsa01100; hsa04020; hsa04066; hsa04146; hsa04371; hsa04926; hsa05132; hsa05133; hsa05140; hsa05142; hsa05145; hsa05146; hsa05152; hsa05200; hsa05222 1NSI; 2LL6; 2NSI; 3E7G; 3EJ8; 3HR4; 4CX7; 4NOS 19.4%
19 PGR P06401 Progesterone receptor hsa04114; hsa04914; hsa04915; hsa05224 1A28; 1E3K; 1SQN; 1SR7; 1ZUC; 2C7A; 2OVH; 2OVM; 2W8Y; 3D90; 3G8O; 3HQ5; 3KBA; 3ZR7; 3ZRA; 3ZRB; 4A2J; 4APU; 4OAR 19.4%
20 SIGMAR1 Q99720 Sigma non-opioid intracellular receptor 1 NA NA 18.7%


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Reference:  Hongchun Li, Fen Pei, D. Lansing Taylor and Ivet Bahar. (2020) QuartataWeb: Integrated Chemical–Protein-Pathway Mapping for Polypharmacology and Chemogenomics. Bioinformatics 36(12), 3935–3937.

Contact:

The QuartataWeb server is maintained by the Bahar Lab at the Department of Computational & Systems Biology at the University of Pittsburgh, School of Medicine, and sponsored by the NIH awards P41 GM103712 and P01 DK096990; and by the Li Lab at Research Center for Computer-Aided Drug Discovery at Shenzhen Institutes of Advanced Technology, CAS.

For questions and comments please contact Hongchun Li.